methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate

C52H107NO7P4S8 — CID 163805882

IUPACmethyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate
SMILESCCCCC(/C=C/CP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(CCCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(NC(C)C)SCCC(=O)OC)CC
InChIInChI=1S/C52H107NO7P4S8/c1-15-23-29-48(19-5)33-27-36-61(65,56-39-50(21-7)31-25-17-3)70-41-46(12)59-64(68,72-43-45(11)58-63(67,53-44(9)10)69-38-35-52(54)55-14)60-47(13)42-71-62(66,57-40-51(22-8)32-26-18-4)37-28-34-49(20-6)30-24-16-2/h27,33,44-51H,15-26,28-32,34-43H2,1-14H3,(H,53,67)/b33-27+
InChIKeyNIZTXQYCDAARFS-MUGXBBEHSA-N
MW1238.86 g/mol
LogP20.00
Rot. Bonds50

About methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate

methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate (PubChem CID 163805882) has the molecular formula C52H107NO7P4S8 and a molecular weight of 1238.86 g/mol. Its IUPAC name is methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate
PubChem CID163805882
Molecular FormulaC52H107NO7P4S8
Molecular Weight1238.86 g/mol
Exact Mass1237.48
IUPAC Namemethyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate
SMILESCCCCC(/C=C/CP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(CCCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(NC(C)C)SCCC(=O)OC)CC
InChIInChI=1S/C52H107NO7P4S8/c1-15-23-29-48(19-5)33-27-36-61(65,56-39-50(21-7)31-25-17-3)70-41-46(12)59-64(68,72-43-45(11)58-63(67,53-44(9)10)69-38-35-52(54)55-14)60-47(13)42-71-62(66,57-40-51(22-8)32-26-18-4)37-28-34-49(20-6)30-24-16-2/h27,33,44-51H,15-26,28-32,34-43H2,1-14H3,(H,53,67)/b33-27+
InChIKeyNIZTXQYCDAARFS-MUGXBBEHSA-N
XLogP20.00
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.86
LogP ≤ 520.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate with MolForge

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Related Compounds

3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658889
methyl 3-[bis[1-[bis[1-[bis(4-methylpentan-2-yloxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoate
CID 122658890
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
CID 87184341
CID 87184341
CID 131883274
CID 131883274
bis[bis(2-ethylhexoxy)phosphinothioylsulfanyl]stibanylsulfanyl-bis(2-ethylhexoxy)-sulfanylidene-λ5-phosphane
CID 164511717
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
CID 54607094
CID 54607094

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate (CID 163805882) is methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate is CCCCC(/C=C/CP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(CCCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(NC(C)C)SCCC(=O)OC)CC.
What is the InChIKey of methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate?
The InChIKey is NIZTXQYCDAARFS-MUGXBBEHSA-N. The full InChI is InChI=1S/C52H107NO7P4S8/c1-15-23-29-48(19-5)33-27-36-61(65,56-39-50(21-7)31-25-17-3)70-41-46(12)59-64(68,72-43-45(11)58-63(67,53-44(9)10)69-38-35-52(54)55-14)60-47(13)42-71-62(66,57-40-51(22-8)32-26-18-4)37-28-34-49(20-6)30-24-16-2/h27,33,44-51H,15-26,28-32,34-43H2,1-14H3,(H,53,67)/b33-27+.
What are the key properties of methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate?
methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate has a molecular weight of 1238.86 g/mol, XLogP of 20.00, 50 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate is sourced from PubChem (CID 163805882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).